Internal Degrees Of Freedom Research Articles

Sound wave propagation in rarefied molecular gases

Sound wave propagation in rarefied flows of molecular gases confined in micro-channels is investigated numerically. We first validate the employed kinetic model against the experimental results and then systematically study the gas damping and surface force on the transducer as well as the resonance/anti-resonance in confined space. To quantify the impact of the finite relaxation rates of the translational and internal energies on wave propagation, we examine the roles of bulk viscosity and thermal conductivity in depth over a wide range of rarefactions and oscillation frequencies. It is found that the bulk viscosity only exerts influence on the pressure amplitude and its resonance frequency in the slip regime in high oscillations. In addition, the internal degree of freedom is frozen when the bulk viscosity of a molecular gas is large, resulting in the pressure amplitude of sound waves in the molecular gas being the same as in a monatomic gas. Meanwhile, the thermal conductivity has a limited influence on the pressure amplitude in all the simulated flows. In the case of the thermoacoustic wave, we prove that the Onsager–Casimir reciprocal relation also holds for molecular gases, i.e. the pressure deviation induced by the temperature variation is equal to the heat flux induced by the plate oscillation. Our findings enable an enhanced understanding of sound wave propagation in molecular gases, which may facilitate the design of nano-/micro-scale devices.

Mirror Symmetry for New Physics beyond the Standard Model in 4D Spacetime

The two discrete generators of the full Lorentz group O(1,3) in 4D spacetime are typically chosen to be parity inversion symmetry P and time reversal symmetry T, which are responsible for the four topologically separate components of O(1,3). Under general considerations of quantum field theory (QFT) with internal degrees of freedom, mirror symmetry is a natural extension of P, while CP symmetry resembles T in spacetime. In particular, mirror symmetry is critical as it doubles the full Dirac fermion representation in QFT and essentially introduces a new sector of mirror particles. Its close connection to T-duality and Calabi–Yau mirror symmetry in string theory is clarified. Extension beyond the Standard Model can then be constructed using both left- and right-handed heterotic strings guided by mirror symmetry. Many important implications such as supersymmetry, chiral anomalies, topological transitions, Higgs, neutrinos, and dark energy are discussed.

Spectrum of the Hole Excitation in Spin-Orbit Mott Insulator Na2IrO3

We study the motion of a hole with internal degrees of freedom, introduced to the zigzag magnetic ground state of Na2IrO3, by using the self-consistent Born approximation. We find that the low-, intermediate-, and high-energy spectra are primarily attributed to the singlet, triplet, and quintet hole contributions, respectively. The spectral functions exhibit distinct features such as the electron-like dispersion of low-energy states near the Γ point, the maximum M-point intensity of mid-energy states, and the hole-like dispersion of high-energy states. These features are robust and almost insensitive to the exchange model and Hund’s coupling, and are in qualitative agreement with the angular-resolved photoemission spectra observed in Na2IrO3. Our results reveal that the interference between internal degrees of freedom in different sublattices plays an important role in inducing the complex dispersions.

Strong single-photon to two-photon bundles emission in spin-1 Jaynes–Cummings model

High-quality special nonclassical states beyond the strong single atom-cavity coupling regime are fundamental elements in quantum information science. Here, we study strong single-photon blockade to two-photon bundles emission in a single spin-1 atom coupled to an optical cavity by constructing a spin-1 Jaynes–Cummings model (JCM). By tuning the quadratic Zeeman shift, the energy-spectrum anharmonicity can be significantly enhanced, leading to a remarkable increase in the dressed-state splitting of the well-resolved n-photon resonance. The mechanism, which benefits from the internal degrees of freedom in high-spin systems, compensates for the strong coupling condition required by the multi-photon blockade, thereby facilitating the experimental feasibility of engineering special nonclassical states beyond the strong-coupling limit. It is shown that the photon emission from the spin-1 JCM demonstrates high-quality single photon and two-photon bundles with large steady-state photon numbers in the cavity-driven and atom-pump cases, respectively. In particular, compared to the two-level two-photon JCM, the antibunching amplitude of the three-order correlation function for two-photon bundles in the spin-1 JCM is enhanced by 3 orders of magnitude. More interestingly, a multimode transducer, enabling a transition from strong single-photon blockade to two-photon bundles and super-Poissonian photon emission, is achieved and highly controllable by the light-cavity detuning in the presence of both atom and cavity driven fields. This study based on the high-spin JCM broadens the scope of engineering special nonclassical quantum states beyond the standard two-level JCM. Our proposal not only opens up a new avenue for generating high-quality n-photon sources but also provides versatile applications in quantum networks and metrology.

Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives

Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable, when interacting with its surroundings. The combined law of thermodynamics derived by Gibbs about 150 years ago laid the foundation of thermodynamics. In Gibbs combined law, the entropy production due to internal processes was not included, and the 2nd law was thus practically removed from the Gibbs combined law, so it is only applicable to systems under equilibrium, thus commonly termed as equilibrium or Gibbs thermodynamics. Gibbs further derived the classical statistical thermodynamics in terms of the probability of configurations in a system in the later 1800's and early 1900's. With the quantum mechanics (QM) developed in 1920's, the QM-based statistical thermodynamics was established and connected to classical statistical thermodynamics at the classical limit as shown by Landau in the 1940's. In 1960's the development of density functional theory (DFT) by Kohn and co-workers enabled the QM prediction of properties of the ground state of a system. On the other hand, the entropy production due to internal processes in non-equilibrium systems was studied separately by Onsager in 1930's and Prigogine and co-workers in the 1950's. In 1960's to 1970's the digitization of thermodynamics was developed by Kaufman in the framework of the CALculation of PHAse Diagrams (CALPHAD) modeling of individual phases with internal degrees of freedom. CALPHAD modeling of thermodynamics and atomic transport properties has enabled computational design of complex materials in the last 50 years. Our recently termed zentropy theory integrates DFT and statistical mechanics through the replacement of the internal energy of each individual configuration by its DFT-predicted free energy. The zentropy theory is capable of accurately predicting the free energy of individual phases, transition temperatures and properties of magnetic and ferroelectric materials with free energies of individual configurations solely from DFT-based calculations and without fitting parameters, and is being tested for other phenomena including superconductivity, quantum criticality, and black holes. Those predictions include the singularity at critical points with divergence of physical properties, negative thermal expansion, and the strongly correlated physics. Those individual configurations may thus be considered as the genomic building blocks of individual phases in the spirit of the materials genome®. This has the potential to shift the paradigm of CALPHAD modeling from being heavily dependent on experimental inputs to becoming fully predictive with inputs solely from DFT-based calculations and machine learning models built on those calculations and existing experimental data through newly developed and future open-source tools. Furthermore, through the combined law of thermodynamics including the internal entropy production, it is shown that the kinetic coefficient matrix of independent internal processes is diagonal with respect to the conjugate potentials in the combined law, and the cross phenomena that the phenomenological Onsager flux and reciprocal relationships are due to the dependence of the conjugate potential of a molar quantity on nonconjugate molar quantities and other potentials, which can be predicted by the zentropy theory and CALPHAD modeling.

Kinetic modelling of rarefied gas flows with radiation

Two kinetic models are proposed for high-temperature rarefied (or non-equilibrium) gas flows with internal degrees of freedom and radiation. One of the models uses the Boltzmann collision operator to model the translational motion of gas molecules, which has the ability to capture the influence of intermolecular potentials, while the other adopts the relaxation time approximations, which has higher computational efficiency. In our kinetic model equations, not only the transport coefficients such as the shear/bulk viscosity and thermal conductivity but also their underlying relaxation processes are recovered. The non-equilibrium dynamics of gas flow and radiation are tightly coupled, where the transport properties of gas molecules and photons are correlatively dependent. The proposed kinetic models are validated by the direct simulation Monte Carlo method in several non-radiative rarefied gas flows (e.g. the normal shock wave, Fourier flow, Couette flow and the creep flow driven by the Maxwell demon), and the experimental data of planar heat transfer and normal shock waves in nitrogen. Then, the rarefied gas flows with strong radiation are studied based on the kinetic models, not only in the above one-dimensional gas flows, but also in the two-dimensional radiative hypersonic flow passing a cylinder. The characteristics of heat transfer in the tightly coupled fields of gas and radiation are systematically investigated, particularly the influence of the non-equilibrium photon transport and their interactions with gas molecules are revealed. It is found that the radiation makes a profound contribution to the total heat transfer in radiative hypersonic flow at an intermediate photon Knudsen number.

Partial Freezing for MIMO Adaptive Equalizers: Precise Demodulation in Dynamic Environments

We propose partially frozen (PF) multiple-input multiple-output (MIMO) adaptive equalizers (AEQs). By increasing the degrees of freedom (DOFs) of widely used complex 2×2 MIMO AEQs, complex 4×2 and 8×2 MIMO AEQs can cope with various signal impairments that occur within a transmitter and receiver, such as in-phase/quadrature (IQ) skew and IQ imbalance. Although precise signal demodulation with such MIMO AEQs are useful for enhancing the information rate of a transmission even to reach beyond 1 Tb/s, the increase in internal DOFs ultimately comes with a decrease in the speed of tracking polarization fluctuations and an increase in computational complexity, which are problematic for efficient demodulation in a dynamic environment. To solve this, as the speed of fluctuation in the state of polarization (SOP) of the signal is much faster than those of impairments within the transmitter and receiver, PF MIMO AEQs reduce effective DOFs by separating each DOF corresponding to the SOP, transmitter, and receiver, then freezing unnecessary updates of transmitter and receiver DOFs. In this paper, we describe the principle and show the results of numerical simulations and experiments with 128-Gbaud quadrature phase shift keying (QPSK) signals under IQ impairments. PF MIMO AEQs increased the tracking speed of the 8×2 MIMO AEQ, enabling the tracking of polarization fluctuations of over 11 Mrad/s (faster than fluctuation induced by lightning strikes) with less computational complexity than the conventional configuration. This method is a promising solution for high-speed data transmissions in dynamic environments.

Generating Greenberger-Horne-Zeilinger states using multiport splitters

Symmetric multiport splitters are versatile tools in optical quantum information processing. They can be used for studying multiparticle scattering, for studying distinguishability and mixedness, and also for the generation of multipartite entangled quantum states. Here, we show that $N$-photon $N$-mode Greenberger-Horne-Zeilinger (GHZ) states can be generated using symmetric multiport beam splitters. Varying the input states' internal degrees of freedom and postselecting onto certain photon-number distributions allows the probabilistic generation of GHZ states with arbitrary photon numbers. We present two schemes, one for odd and one for even numbers of photons, to generate GHZ states using symmetric multiport splitters and compare them to a strategy utilizing a $2N$-port network as well as the standard postselection method.

Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments.

Developing a force field is a difficult task because its design is typically pulled in opposite directions by speed and accuracy. FFLUX breaks this trend by utilizing Gaussian process regression (GPR) to predict, at ab initio accuracy, atomic energies and multipole moments as obtained from the quantum theory of atoms in molecules (QTAIM). This work demonstrates that the in-house FFLUX training pipeline can generate successful GPR models for six representative molecules: peptide-capped glycine and alanine, glucose, paracetamol, aspirin, and ibuprofen. The molecules were sufficiently distorted to represent configurations from an AMBER-GAFF2 molecular dynamics run. All internal degrees of freedom were covered corresponding to 93 dimensions in the case of the largest molecule ibuprofen (33 atoms). Benefiting from active learning, the GPR models contain only about 2000 training points and return largely sub-kcal mol-1 prediction errors for the validation sets. A proof of concept has been reached for transferring the model produced through active learning on one atomic property to that of the remaining atomic properties. The prediction of electrostatic interaction can be assessed at the intermolecular level, and the vast majority of interactions have a root-mean-square error of less than 0.1 kJ mol-1 with a maximum value of ∼1 kJ mol-1 for a glycine and paracetamol dimer.

Buckling in a rotationally invariant spin-elastic model.

Scanning tunneling microscopy experiments have revealed a spontaneous rippled-to-buckled transition in heated graphene sheets, in absence of any mechanical load. Several models relying on a simplified picture of the interaction between elastic and internal, electronic, degrees of freedom have been proposed to understand this phenomenon. Nevertheless, these models are not fully consistent with the classical theory of elasticity, since they do not preserve rotational invariance. Herein, we develop and analyze an alternative classical spin-elastic model that preserves rotational invariance while giving a qualitative account of the rippled-to-buckled transition. By integrating over the internal degrees of freedom, an effective free energy for the elastic modes is derived, which only depends on the curvature. Minimization of this free energy gives rise to the emergence of different mechanical phases, whose thermodynamic stability is thoroughly analyzed, both analytically and numerically. All phases are characterized by a spatially homogeneous curvature, which plays the role of the order parameter for the rippled-to-buckled transition, in both the one- and two-dimensional cases. In the latter, our focus is put on the honeycomb lattice, which is representative of actual graphene.

Multidimensional spectroscopy of heavy impurities in ultracold fermions

We investigate the system of a heavy impurity immersed in a degenerate Fermi gas, where the impurity's internal degree of freedom (pseudospin) is manipulated by a series of radio-frequency (RF) pulses at several different times. Applying the functional determinant approach, we carry out an essentially exact calculation of the Ramsey-interference-type responses to the RF pulses. These responses can be regarded as multidimensional (MD) spectroscopy of the system in the time domain. Similar to their one-dimensional counterpart studied by Knap et al. [M. Knap et al., Phys. Rev. X 2, 041020 (2012)], these responses are universal functions. A Fourier transformation of the time intervals gives the MD spectroscopy in the frequency domain, providing insightful information on the many-body correlation and relaxation via the cross peaks, e.g., the off-diagonal peaks in a two-dimensional spectrum. These features are inaccessible for the conventional, one-dimensional absorption spectrum. Our scheme provides a different method to investigate many-body nonequilibrium physics beyond the linear response regime with accessible tools in cold atoms.

The mixed virtual element discretization for highly-anisotropic problems: the role of the boundary degrees of freedom

<abstract><p>In this paper, we discuss the accuracy and the robustness of the mixed Virtual Element Methods when dealing with highly anisotropic diffusion problems. In particular, we analyze the performance of different approaches which are characterized by different sets of both boundary and internal degrees of freedom in the presence of a strong anisotropy of the diffusion tensor with constant or variable coefficients. A new definition of the boundary degrees of freedom is also proposed and tested.</p></abstract>

On the Cauchy problem for Boltzmann equation modeling a polyatomic gas

In the present article, we consider the Boltzmann equation that models a polyatomic gas by introducing one additional continuous variable, referred to as microscopic internal energy. We establish existence and uniqueness theory in the space homogeneous setting for the full non-linear case, under an extended Grad-type assumption on transition probability rates, which comprises hard potentials for both the relative speed and internal energy with the rate in the interval 0,2, multiplied by an integrable angular part and integrable partition functions. The Cauchy problem is resolved by means of an abstract ordinary differential equation (ODE) theory in Banach spaces for the initial data with finite and strictly positive gas mass and energy, finite momentum, and additionally finite K* polynomial moment, with K* depending on the rate of the transition probability and the structure of a polyatomic molecule or its internal degrees of freedom. Moreover, we prove that polynomially and exponentially weighted Banach space norms associated with the solution are both generated and propagated uniformly in time.

Active responsive colloids driven by intrinsic dichotomous noise.

We study the influence of intrinsic noise on the structure and dynamics of responsive colloids (RCs), which actively change their size and mutual interactions. The colloidal size is explicitly resolved in our RC model as an internal degree of freedom (DOF) in addition to the particle translation. A Hertzian pair potential between the RCs leads to repulsion and shrinking of the particles, resulting in an explicit responsiveness of the system to self-crowding. To render the colloids active, their size is internally driven by a dichotomous noise, randomly switching ("breathing") between growing and shrinking states with a predefined rate, as motivated by recent experiments on synthetic active colloids. The polydispersity of this dichotomous active responsive colloid (D-ARC) model can be tuned by the parameters of the noise. Utilizing stochastic computer simulations, we study crowding effects on the spatial distributions, relaxation times, and self-diffusion of dense suspensions of the D-ARCs. We find a substantial influence of the "built-in" intrinsic noise on the system's behavior, in particular, transitions from unimodal to bimodal size distributions for an increasing colloid density as well as intrinsic noise-modified diffusive translational dynamics. We conclude that controlling the noise of internal DOFs of a macromolecule or cell is a powerful tool for active colloidal materials to enable autonomous changes in the system's collective structure and dynamics towards the adaptation of macroscopic properties to external perturbations.

Local limit theorem for a Markov additive process on with a null recurrent internal Markov chain

AbstractIn the classical framework, a random walk on a group is a Markov chain with independent and identically distributed increments. In some sense, random walks are time and space homogeneous. This paper is devoted to a class of inhomogeneous random walks on $\mathbb{Z}^d$ termed ‘Markov additive processes’ (also known as Markov random walks, random walks with internal degrees of freedom, or semi-Markov processes). In this model, the increments of the walk are still independent but their distributions are dictated by a Markov chain, termed the internal Markov chain. While this model is largely studied in the literature, most of the results involve internal Markov chains whose operator is quasi-compact. This paper extends two results for more general internal operators: a local limit theorem and a sufficient criterion for their transience. These results are thereafter applied to a new family of models of drifted random walks on the lattice $\mathbb{Z}^d$ .

Examining the correlation between multi-neutron transfer and inelastic excitations in sub-barrier fusion enhancement

Background: Heavy-ion fusion cross-sections at sub barrier energies are found to be enhanced by orders of magnitude as compared to the predictions of one-dimensional barrier penetration model (1-D BPM). The coupling of various internal degrees of freedom has been employed to decrypt the mechanism responsible for the observed sub-barrier fusion enhancement. However, the unambiguous role of multi-neutron transfer channels in the sub-barrier domain is still elusive.Purpose: We aim to explore and disentangle the effects of multi-neutron transfer channels from the inelastic excitations in the vicinity of the Coulomb barrier.Method: The fusion excitation functions for $^{28}\mathrm{Si} + ^{116,120,124}\mathrm{Sn}$ systems were measured from $\ensuremath{\approx}14%\phantom{\rule{0.222222em}{0ex}}$ below to $\ensuremath{\approx}15%\phantom{\rule{0.222222em}{0ex}}$ above the Coulomb barrier by detecting the evaporation residues (ERs) at the focal plane of the Recoil Mass Separator (RMS), Heavy Ion Reaction Analyzer (HIRA) at the Inter-University Accelerator Centre (IUAC), New Delhi.Results: The extracted fusion cross sections for the investigated systems at sub-barrier energies are significantly enhanced as compared to the predictions of 1-D BPM calculations. To probe the underlying mechanism responsible for the observed sub-barrier fusion enhancement, the coupled-channels (CC) formalism was employed. Coupled reaction channels (CRC) calculations by incorporating the one-neutron transfer channel to elucidate the significance of the transfer channel on the fusion dynamics were performed. Further, the semiempirical coupled channels (ECC) approach was explored to decipher the possible cause of the observed fusion excitation function trend. A systematic analysis of the neighboring systems available in the literature was also performed.Conclusions: CC calculations were able to reproduce the measured fusion excitation functions for $^{28}\mathrm{Si} + ^{116,120}\mathrm{Sn}$ systems to a reasonable extent. However, observed sub-barrier fusion enhancement in $^{28}\mathrm{Si}+^{124}\mathrm{Sn}$ system could not be explained using CC calculations. The influence of multi-neutron transfer channels was highlighted in the coupled-channels calculations. The interplay of collective excitations and neutron transfer was observed.

The SXP instrument at the European XFEL

The successful implementation of the baseline instruments at the European XFEL has triggered a second phase of instrument developments aiming to extend the portfolio of available techniques. At the soft X-ray undulator (SASE 3), the Soft X-ray Port (SXP) instrument is currently under construction. Conceived as an open port, it focuses primarily on femtosecond time-resolved X-ray photoelectron spectroscopy (TR-XPES), which has proven to be a powerful tool to understand the properties of materials and the interaction between their internal degrees of freedom. The extension of this technique to the soft X-ray energy range is only possible at MHz free electron lasers (FELs) due to space-charge effects which limit the maximum photon flux per pulse on the sample. In this contribution, the SXP instrument at the European XFEL and the implementation of TR-XPES using a momentum microscope are presented. The photon energy range available at SASE 3, 0.25 keV to 3.5 keV, and the variable polarization will allow for the simultaneous characterization of the electronic, magnetic, chemical and structural properties of materials with femtosecond time resolution. To this end, a wide range of laser excitation wavelengths, ranging from the XUV to the THz region, will be available.

Emergent thermophoretic behavior in chemical reaction systems

Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon is known as thermophoresis, and its microscopic origin is still debated. Here, we show that thermophoresis can be observed in any system having internal states with different transport properties, and temperature-modulated rates of transitions between the states. These internal degrees of freedom might be configurational, chemical or velocity states. We also derive an expression for the Soret coefficient, which decides whether particles accumulate on the cold or warm side. Our framework can be applied to any chemical reaction system diffusing in a temperature gradient. It also captures the possibility to observe a sign inversion of the Soret coefficient as the competition between chemical and velocity states. We establish thermophoresis as a genuine non-equilibrium effect, originating from internal microscopic currents consistent with the necessity of transporting heat from warm to cold regions.

Virial inversion and density functionals

We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces. This provides a rigorous framework to prove convergence of density functionals for inhomogeneous systems with applications in classical density function theory, liquid crystals, molecules with various shapes or other internal degrees of freedom. The key technical tool is the representation of the inverse via a fixed point equation and a combinatorial identity for trees, which allows us to obtain convergence estimates in situations where Banach inversion fails.

Composite finite elements on dynamic and buckling responses of composite beams with independent rotations

To better understand the structural dynamic response and integrity under complex engineering situations, displacement-based variational principles and corresponding composite finite elements (CFEs) are developed for the simulation of vibration and buckling behavior of partial-interaction composite beams. The accuracy of the composite FEs are validated against the analytical and numerical results in the literature where good agreement is always generated. More importantly, the effect of independent-rotation assumption is investigated in the simulation which is tested to have significant impact on the natural frequencies and buckling loads of composite structures with distinct components and generally lead closer results to the plane-stress FE results. The influence of the rotation of sub-structure on the relative slips between sub-structures is discussed. This explains the discrepancies observed in the literature. The construction of CFEs also considers the internal degrees of freedom (DoFs), which are then eliminated through static condensation, to alleviate the shear/curvature locking phenomenon. The convergence of the proposed FEs are tested, along with the capability of the present FEs in avoiding the locking phenomenon. The final explicit expressions of the elements are also offered and can be readily implemented into the commercial packages with high computational efficiency.